REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1xyr_1_7 DATA FIRST_RESID 13 DATA SEQUENCE VLQLTLGNST ITTQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 13 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 13 V C 0.000 176.094 176.094 -0.000 0.000 1.182 13 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 13 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 14 L N -2.161 119.062 121.223 -0.000 0.000 0.000 14 L HA 1.365 5.705 4.340 -0.000 0.000 0.000 14 L C -0.353 176.517 176.870 -0.000 0.000 0.000 14 L CA 0.840 55.679 54.840 -0.000 0.000 0.000 14 L CB 0.306 42.365 42.059 -0.000 0.000 0.000 14 L HN 3.149 11.379 8.230 -0.000 0.000 0.000 15 Q N -1.810 117.990 119.800 -0.000 0.000 0.000 15 Q HA 1.216 5.556 4.340 -0.000 0.000 0.000 15 Q C -0.424 175.576 176.000 -0.000 0.000 0.000 15 Q CA 0.547 56.350 55.803 -0.000 0.000 0.000 15 Q CB -0.037 28.701 28.738 -0.000 0.000 0.000 15 Q HN 3.026 11.296 8.270 -0.000 0.000 0.000 16 L N -2.934 118.289 121.223 -0.000 0.000 0.000 16 L HA 1.215 5.555 4.340 -0.000 0.000 0.000 16 L C 0.313 177.183 176.870 -0.000 0.000 0.000 16 L CA 0.612 55.452 54.840 -0.000 0.000 0.000 16 L CB 0.303 42.362 42.059 -0.000 0.000 0.000 16 L HN 3.029 11.259 8.230 -0.000 0.000 0.000 17 T N -2.479 112.075 114.554 -0.000 0.000 0.000 17 T HA 1.181 5.531 4.350 -0.000 0.000 0.000 17 T C -0.183 174.517 174.700 -0.000 0.000 0.000 17 T CA 0.492 62.592 62.100 -0.000 0.000 0.000 17 T CB -0.410 68.458 68.868 -0.000 0.000 0.000 17 T HN 3.020 11.260 8.240 -0.000 0.000 0.000 18 L N -1.898 119.325 121.223 -0.000 0.000 0.000 18 L HA 1.031 5.371 4.340 -0.000 0.000 0.000 18 L C 0.204 177.074 176.870 -0.000 0.000 0.000 18 L CA 0.123 54.963 54.840 -0.000 0.000 0.000 18 L CB 0.633 42.692 42.059 -0.000 0.000 0.000 18 L HN 2.845 11.075 8.230 -0.000 0.000 0.000 19 G N -2.093 106.707 108.800 -0.000 0.000 0.000 19 G HA2 1.024 4.984 3.960 -0.000 0.000 0.000 19 G HA3 1.024 4.984 3.960 -0.000 0.000 0.000 19 G C -0.749 174.151 174.900 -0.000 0.000 0.000 19 G CA 1.019 46.119 45.100 -0.000 0.000 0.000 19 G HN 3.195 11.485 8.290 -0.000 0.000 0.000 20 N N -2.516 116.184 118.700 -0.000 0.000 0.000 20 N HA 1.063 5.803 4.740 -0.000 0.000 0.000 20 N C -0.142 175.368 175.510 -0.000 0.000 0.000 20 N CA 0.969 54.019 53.050 -0.000 0.000 0.000 20 N CB 0.734 39.221 38.487 -0.000 0.000 0.000 20 N HN 2.677 11.057 8.380 -0.000 0.000 0.000 21 S N -2.646 113.054 115.700 -0.000 0.000 0.000 21 S HA 1.184 5.654 4.470 -0.000 0.000 0.000 21 S C 0.212 174.812 174.600 -0.000 0.000 0.000 21 S CA 0.944 59.144 58.200 -0.000 0.000 0.000 21 S CB -0.104 63.096 63.200 -0.000 0.000 0.000 21 S HN 2.831 11.141 8.310 -0.000 0.000 0.000 22 T N -1.747 112.807 114.554 -0.000 0.000 0.000 22 T HA 1.119 5.469 4.350 -0.000 0.000 0.000 22 T C -0.065 174.635 174.700 -0.000 0.000 0.000 22 T CA 0.518 62.618 62.100 -0.000 0.000 0.000 22 T CB -0.841 68.027 68.868 -0.000 0.000 0.000 22 T HN 2.751 10.991 8.240 -0.000 0.000 0.000 23 I N -2.261 118.309 120.570 -0.000 0.000 0.000 23 I HA 1.154 5.324 4.170 -0.000 0.000 0.000 23 I C 0.016 176.133 176.117 -0.000 0.000 0.000 23 I CA 0.411 61.711 61.300 -0.000 0.000 0.000 23 I CB 0.560 38.560 38.000 -0.000 0.000 0.000 23 I HN 2.856 11.066 8.210 -0.000 0.000 0.000 24 T N -1.020 113.534 114.554 -0.000 0.000 0.000 24 T HA 1.221 5.571 4.350 -0.000 0.000 0.000 24 T C 0.168 174.868 174.700 -0.000 0.000 0.000 24 T CA 0.736 62.836 62.100 -0.000 0.000 0.000 24 T CB 0.275 69.143 68.868 -0.000 0.000 0.000 24 T HN 3.366 11.606 8.240 -0.000 0.000 0.000 25 T N -2.072 112.482 114.554 -0.000 0.000 0.000 25 T HA 1.104 5.454 4.350 -0.000 0.000 0.000 25 T C -0.308 174.392 174.700 -0.000 0.000 0.000 25 T CA 1.237 63.337 62.100 -0.000 0.000 0.000 25 T CB -0.599 68.269 68.868 -0.000 0.000 0.000 25 T HN 2.820 11.059 8.240 -0.000 0.000 0.000 26 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 26 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 26 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 26 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 26 Q HN 0.000 8.270 8.270 -0.000 0.000 0.481